methyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

C19H20F5N3O4S — CID 146464316

IUPACmethyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N[C@@H](C)C(F)F)CC3)nc12
InChIInChI=1S/C19H20F5N3O4S/c1-9(16(20)21)25-18(29)31-10-3-5-27(6-4-10)13-7-12(19(22,23)24)15-14(26-13)11(8-32-15)17(28)30-2/h7-10,16H,3-6H2,1-2H3,(H,25,29)/t9-/m0/s1
InChIKeyJGARLGCZQYBREC-VIFPVBQESA-N
MW481.44 g/mol
LogP4.45
Rot. Bonds5

About methyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

methyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 146464316) has the molecular formula C19H20F5N3O4S and a molecular weight of 481.44 g/mol. Its IUPAC name is methyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
PubChem CID146464316
Molecular FormulaC19H20F5N3O4S
Molecular Weight481.44 g/mol
Exact Mass481.11
IUPAC Namemethyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N[C@@H](C)C(F)F)CC3)nc12
InChIInChI=1S/C19H20F5N3O4S/c1-9(16(20)21)25-18(29)31-10-3-5-27(6-4-10)13-7-12(19(22,23)24)15-14(26-13)11(8-32-15)17(28)30-2/h7-10,16H,3-6H2,1-2H3,(H,25,29)/t9-/m0/s1
InChIKeyJGARLGCZQYBREC-VIFPVBQESA-N
XLogP4.45
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (CID 146464316) is methyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is COC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N[C@@H](C)C(F)F)CC3)nc12.
What is the InChIKey of methyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The InChIKey is JGARLGCZQYBREC-VIFPVBQESA-N. The full InChI is InChI=1S/C19H20F5N3O4S/c1-9(16(20)21)25-18(29)31-10-3-5-27(6-4-10)13-7-12(19(22,23)24)15-14(26-13)11(8-32-15)17(28)30-2/h7-10,16H,3-6H2,1-2H3,(H,25,29)/t9-/m0/s1.
What are the key properties of methyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
methyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 481.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[(2S)-1,1-difluoropropan-2-yl]carbamoyloxy]piperidin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 146464316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).